(1,4-dioxan-2-ylmethyl)({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 745370
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCC1OCCOC1)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCC1COCCO1)c1ccc(cc1)C
• InChI: InChI=1S/C22H24FN3O2/c1-16-2-8-20(9-3-16)26-14-18(12-24-13-21-15-27-10-11-28-21)22(25-26)17-4-6-19(23)7-5-17/h2-9,14,21,24H,10-13,15H2,1H3
• InChIKey: IZHNKFASLLPPIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)({[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amine
• 别名: (1,4-dioxan-2-ylmethyl){[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.0711215
• LogD (pH = 7.4): 2.5550907
• Log P: 4.1009035
• 摩尔折射率: 107.4777 cm^3
• 极化性: 42.998283 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 3.74
• LOG S: -4.76
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5